MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00445176

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)NCc2cccnc2)cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C17H15N3O3S2/c21-17(20-14-6-2-1-3-7-14)16-9-15(12-24-16)25(22,23)19-11-13-5-4-8-18-10-13/h1-10,12,19H,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.746 kcal/mol

Physical Properties
Molecular Weight: 373.457 g/mol	logS: -3.50928	SlogP: 3.1403	Reactive groups: 0

Topological Properties
Globularity: 0.0509841	Sterimol/B1: 3.30421	Sterimol/B2: 4.04477	Sterimol/B3: 4.65676
Sterimol/B4: 6.22842	Sterimol/L: 19.1635

Surface and Volume Properties
Accessible surface: 612.44	Positive charged surface: 321.308	Negative charged surface: 291.132	Volume: 325.75
Hydrophobic surface: 470.093	Hydrophilic surface: 142.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.